Abstract [en]

In this letter, we report on our results obtained with the hybrid functional HSE06 on the structural, electronic, and mechanical properties of the MAX phases. As a sample, we choose Ti2AlN, Ti2AlC, V2AlC, Nb2AlC, Ta2AlC, V2GeC, Ti3SiC2, and Ti4AlN3, which cover all the known types of MAX phases. From our calculations, we have found that V2GeC has the magnetically ordered ground state. Our results are compared to available experimental data, and it is shown that the HSE06 functional can be used as a predictive tool to study the properties of this family of compounds.